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ASINEX-ZINC00068111

 MMsINC code: MMs00068477
Type: Neutral
Formula: C14H15NO3S2
SMILES:   s1c(NC(=O)c2sccc2)c(cc1CC)C(OCC)=O
InChI:   InChI=1/C14H15NO3S2/c1-3-9-8-10(14(17)18-4-2)13(20-9)15-12(16)11-6-5-7-19-11/h5-8H,3-4H2,1-2H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=39.8181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.41 g/mol  logS: -4.35065  SlogP: 3.80097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266841  Sterimol/B1: 2.05638  Sterimol/B2: 2.3158  Sterimol/B3: 3.44213
  Sterimol/B4: 10.3362  Sterimol/L: 14.5475 
 
 Surface and Volume Properties
  Accessible surface: 550.379  Positive charged surface: 316.925  Negative charged surface: 233.454  Volume: 277.625
  Hydrophobic surface: 440.443  Hydrophilic surface: 109.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.